[DFTB-Plus-User] Transport calculations issue

[Gabriele Penazzi]

> On 24 Jul 2015, at 13:24, Alexander G. Kvashnin <agkvashnin at gmail.com> wrote:
> 
> Dear DFTB+ users,
> 
> I tried to stuudy how to perform a calculations of transport properties using DFTB+. 
> I downloaded the DFTB+ NEGF executable file and also download the tutorial "Electronic Structure and Electron Transport in 2D Carbon Materials".
> I tried to run the example on the transport calculations of graphene nanoribbon from the example, but I faced with the following error:

Hi Alexander,

There are significant changes in the input syntax from the serial (earlier) to the MPI (latest) version available on the website. The tutorial is compatible with the most recent MPI version. It seems that you are using the serial version which still used the "Geometry" keyword. If you want to stay on that version you may be able to translate input files comparing the manuals, but I suggest you to download the more recent MPI version instead.

Gabriele


> 
> [cut]
> 
> -- 
> Sincerely yours,
> Alexander G. Kvashnin 
> =====================================================
> PhD Student 
> Moscow Institute of Physics and Technology          http://mipt.ru/
> 141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia
> 
> Junior research scientist
> Technological Institute for Superhard 
> and Novel Carbon Materials                                http://www.tisnum.ru/
> 142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia
> =====================================================	
> 
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